3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol

C9H20NO2+ — CID 15255357

IUPAC3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol
SMILESC[N+]1(CC(O)CO)CCCCC1
InChIInChI=1S/C9H20NO2/c1-10(7-9(12)8-11)5-3-2-4-6-10/h9,11-12H,2-8H2,1H3/q+1
InChIKeyRXWSGQSCTWULAH-UHFFFAOYSA-N
MW174.26 g/mol
LogP-0.03
Rot. Bonds3

About 3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol

3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol (PubChem CID 15255357) has the molecular formula C9H20NO2+ and a molecular weight of 174.26 g/mol. Its IUPAC name is 3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol
PubChem CID15255357
Molecular FormulaC9H20NO2+
Molecular Weight174.26 g/mol
Exact Mass174.15
IUPAC Name3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol
SMILESC[N+]1(CC(O)CO)CCCCC1
InChIInChI=1S/C9H20NO2/c1-10(7-9(12)8-11)5-3-2-4-6-10/h9,11-12H,2-8H2,1H3/q+1
InChIKeyRXWSGQSCTWULAH-UHFFFAOYSA-N
XLogP-0.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol?
The IUPAC name of 3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol (CID 15255357) is 3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol.
What is the SMILES notation for 3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol?
The canonical SMILES for 3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol is C[N+]1(CC(O)CO)CCCCC1.
What is the InChIKey of 3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol?
The InChIKey is RXWSGQSCTWULAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO2/c1-10(7-9(12)8-11)5-3-2-4-6-10/h9,11-12H,2-8H2,1H3/q+1.
What are the key properties of 3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol?
3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol has a molecular weight of 174.26 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-1-ium-1-yl)propane-1,2-diol is sourced from PubChem (CID 15255357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).